6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 658918
• 分子式: C27H30FN3O4S
• 平均质量: 511.6082032
• 单一同位素质量: 511.19410568
• SMILES: N1(C(=O)CN(C(=O)CCc2c(ncs2)C)CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C27H30FN3O4S/c1-19-25(36-18-29-19)11-12-26(32)31-15-23(35-17-21-5-3-4-6-24(21)28)14-30(27(33)16-31)13-20-7-9-22(34-2)10-8-20/h3-10,18,23H,11-17H2,1-2H3
• InChIKey: DDYPEKXLJXCXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.401352
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0118778
• LogD (pH = 7.4): 3.0122068
• Log P: 3.012211
• 摩尔折射率: 135.6699 cm^3
• 极化性: 52.0665 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.62
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8